| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)[C@H]4CC(=O)N(C4=O)c5c(cccc5C)C)C |
| Molar mass | 489.25018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79494 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.623641 |
| InChI | InChI=1/C28H33N4O4/c1-17-7-5-8-18(2)25(17)31-23(33)15-21(27(31)35)29-11-13-30(14-12-29)22-16-24(34)32(28(22)36)26-19(3)9-6-10-20(26)4/h5-10,21-22,29H,11-16H2,1-4H3/t21-,22-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1596.022368 |
| Input SMILES | Cc1cccc(c1N1C(=O)C[C@@H](C1=O)N1CC[NH+](CC1)[C@H]1CC(=O)N(C1=O)c1c(C)cccc1C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H33N4O4/c1-17-7-5-8-18(2)25(17)31-23(33)15-21(27(31)35)29-11-13-30(14-12-29)22-16-24(34)32(28(22)36)26-19(3)9-6-10-20(26)4/h5-10,21-22,29H,11-16H2,1-4H3/t21-,22-/m0/s1 |
| Total Energy | -1595.990963 |
| Entropy | 3.326513D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.990019 |
| Standard InChI Key | InChIKey=RXKXJJLANRAFLM-VXKWHMMOSA-N |
| Final Isomeric SMILES | Cc1cccc(C)c1N2C(=O)C[C@H](N3CC[NH](CC3)[C@H]4CC(=O)N(C4=O)c5c(C)cccc5C)C2=O |
| SMILES | O=C1[C@H](CC(=O)N1c1c(C)cccc1C)[N@@H]1CCN(CC1)[C@H]1CC(=O)N(C1=O)c1c(C)cccc1C |
| Gibbs energy | -1596.089199 |
| Thermal correction to Energy | 0.655046 |
| Thermal correction to Enthalpy | 0.65599 |
| Thermal correction to Gibbs energy | 0.55681 |
