| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccccc2)CN3CC[NH+](CC3)CC(=O)N4C[C@@H](C[C@@H](C4)C)C |
| Molar mass | 498.30803 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37019 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.714736 |
| InChI | InChI=1/C27H40N5O4/c1-4-36-26(34)24-22(28-27(35)29-25(24)21-8-6-5-7-9-21)17-30-10-12-31(13-11-30)18-23(33)32-15-19(2)14-20(3)16-32/h5-9,19-20,25,31H,4,10-18H2,1-3H3,(H2,28,29,35)/t19-,20+,25-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1616.581488 |
| Input SMILES | CCOC(=O)C1=C(CN2CC[NH+](CC2)CC(=O)N2C[C@H](C)C[C@@H](C2)C)NC(=O)N[C@H]1c1ccccc1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 486 |
| Standard InChI | InChI=1S/C27H40N5O4/c1-4-36-26(34)24-22(28-27(35)29-25(24)21-8-6-5-7-9-21)17-30-10-12-31(13-11-30)18-23(33)32-15-19(2)14-20(3)16-32/h5-9,19-20,25,31H,4,10-18H2,1-3H3,(H2,28,29,35)/t19-,20+,25-/m0/s1 |
| Total Energy | -1616.548607 |
| Entropy | 3.479390D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.547663 |
| Standard InChI Key | InChIKey=IJFRQKJBIBMBCH-DFIYOIEZSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CC[NH](CC2)CC(=O)N3C[C@H](C)C[C@H](C)C3)NC(=O)N[C@H]1c4ccccc4 |
| SMILES | CCOC(=O)C1=C(CN2CC[NH](CC2)CC(=O)N2C[C@H](C)C[C@@H](C2)C)NC(=O)N[C@H]1c1ccccc1 |
| Gibbs energy | -1616.651401 |
| Thermal correction to Energy | 0.747617 |
| Thermal correction to Enthalpy | 0.748562 |
| Thermal correction to Gibbs energy | 0.644824 |
