| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)Nc1cc2c([nH+]c1)N([C@@H]([C@@H]2NC(=O)CCOC)C(=O)OC)CCC3=c4ccccc4=[NH+]C3 |
| Molar mass | 495.28455 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.76416 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.670603 |
| InChI | InChI=1/C27H41N5O4/c1-5-17(2)30-19-14-21-24(31-23(33)11-13-35-3)25(27(34)36-4)32(26(21)29-16-19)12-10-18-15-28-22-9-7-6-8-20(18)22/h6-9,14,17,19,22,24-26,28-30H,5,10-13,15-16H2,1-4H3,(H,31,33)/t17-,19+,22+,24+,25-,26-/m0/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1614.550569 |
| Input SMILES | COCCC(=O)N[C@H]1[C@@H](C(=O)OC)N(c2c1cc(c[nH+]2)N[C@H](CC)C)CCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C27H41N5O4/c1-5-17(2)30-19-14-21-24(31-23(33)11-13-35-3)25(27(34)36-4)32(26(21)29-16-19)12-10-18-15-28-22-9-7-6-8-20(18)22/h6-9,14,17,19,22,24-26,28-30H,5,10-13,15-16H2,1-4H3,(H,31,33)/t17-,19+,22+,24+,25-,26-/m0/s1 |
| Total Energy | -1614.515447 |
| Entropy | 3.678954D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.514502 |
| Standard InChI Key | InChIKey=ARNBFZFGSBTKGO-GSIBAWLTSA-N |
| Final Isomeric SMILES | CC[C@H](C)N[C@H]1CN[C@H]2N(CCC3=C4C=CC=C[C@H]4NC3)[C@@H]([C@H](NC(=O)CCOC)C2=C1)C(=O)OC |
| SMILES | COCCC(=O)N[C@H]1[C@@H](C(=O)OC)N([C@H]2C1=C[C@H](CN2)N[C@H](CC)C)CCC1=C2C=CC=C[C@H]2NC1 |
| Gibbs energy | -1614.62419 |
| Thermal correction to Energy | 0.705725 |
| Thermal correction to Enthalpy | 0.70667 |
| Thermal correction to Gibbs energy | 0.596982 |
