| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cn1cc(c(=O)c(c1)C(=O)NC(C)C)C(=O)NCC[C@@H]2[NH+]=c3ccc(cc3=[NH+]2)OC |
| Molar mass | 455.25325 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.79382 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.603384 |
| InChI | InChI=1/C24H33N5O4/c1-14(2)11-29-12-17(22(30)18(13-29)24(32)26-15(3)4)23(31)25-9-8-21-27-19-7-6-16(33-5)10-20(19)28-21/h6-7,10,12-15,21,25,28,31H,8-9,11H2,1-5H3,(H,26,32)/t21-/m1/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1498.702613 |
| Input SMILES | COc1ccc2=[NH+][C@H]([NH+]=c2c1)CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C24H33N5O4/c1-14(2)11-29-12-17(22(30)18(13-29)24(32)26-15(3)4)23(31)25-9-8-21-27-19-7-6-16(33-5)10-20(19)28-21/h6-7,10,12-15,21,25,28,31H,8-9,11H2,1-5H3,(H,26,32)/t21-/m1/s1 |
| Total Energy | -1498.671516 |
| Entropy | 3.295791D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1498.670572 |
| Standard InChI Key | InChIKey=RXGOIWSRBMAOPQ-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2N[C@H](CCN[C](O)[C]3[CH]N(CC(C)C)C=C([C]3[O])C(=O)NC(C)C)N=C2C=C1 |
| SMILES | C[O][C]1[CH][C]2[NH][C@@H](N=C2C=C1)CC[NH][C]([C]1[CH][N](CC(C)C)C=C([C]1[O])[C]([NH]C(C)C)=O)[OH] |
| Gibbs energy | -1498.768836 |
| Thermal correction to Energy | 0.634481 |
| Thermal correction to Enthalpy | 0.635425 |
| Thermal correction to Gibbs energy | 0.537161 |
