| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(=O)N1[C@@H](C/C(=C/2\C(=O)N=C(N(C2=O)Cc3ccccc3)[O-])/N1)c4ccc(cc4)[NH+](CC)CC |
| Molar mass | 489.2376 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78052 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.598187 |
| InChI | InChI=1/C27H34N5O4/c1-4-23(33)32-22(19-12-14-20(15-13-19)30(5-2)6-3)16-21(29-32)24-25(34)28-27(36)31(26(24)35)17-18-10-8-7-9-11-18/h7-15,22,27,29-30,36H,4-6,16-17H2,1-3H3,(H,28,34)/b24-21-/t22-,27-/m0/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1611.557047 |
| Input SMILES | CCC(=O)N1N/C(=C\2/C(=O)N=C(N(C2=O)Cc2ccccc2)[O-])/C[C@H]1c1ccc(cc1)[NH+](CC)CC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H34N5O4/c1-4-23(33)32-22(19-12-14-20(15-13-19)30(5-2)6-3)16-21(29-32)24-25(34)28-27(36)31(26(24)35)17-18-10-8-7-9-11-18/h7-15,22,27,29-30,36H,4-6,16-17H2,1-3H3,(H,28,34)/b24-21-/t22-,27-/m0/s1 |
| Total Energy | -1611.52618 |
| Entropy | 3.234949D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1611.525236 |
| Standard InChI Key | InChIKey=YWNPXINAXORSFE-ZKWQGRAQSA-N |
| Final Isomeric SMILES | CC[NH](CC)c1ccc(cc1)[C@@H]2CC(/NN2C(=O)CC)=C3\C(=O)N[C@H](O)N(Cc4ccccc4)C3=O |
| SMILES | CCC(=O)N1N/C(=C\2/C(=O)N[C@@H](N(C2=O)Cc2ccccc2)O)/C[C@H]1c1ccc(cc1)[NH](CC)CC |
| Gibbs energy | -1611.621686 |
| Thermal correction to Energy | 0.629054 |
| Thermal correction to Enthalpy | 0.629999 |
| Thermal correction to Gibbs energy | 0.533548 |
