| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc(c1)C2=CCN(CC2)C(=O)[C@@H]3[C@H](CC4(CC4)C[NH2+]3)C(=O)NO |
| Molar mass | 384.22872 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17535 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.541142 |
| InChI | InChI=1/C22H30N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,28H,2,7-11,13-14,23H2,1H3,(H,24,26)/t18-,19-/m0/s1/f/h24H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1237.697648 |
| Input SMILES | ONC(=O)[C@H]1CC2(C[NH2+][C@@H]1C(=O)N1CCC(=CC1)c1cccc(c1)CC)CC2 |
| Number of orbitals | 480 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H30N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,28H,2,7-11,13-14,23H2,1H3,(H,24,26)/t18-,19-/m0/s1 |
| Total Energy | -1237.672504 |
| Entropy | 2.836324D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1237.67156 |
| Standard InChI Key | InChIKey=JVEJWUNKBQFPTC-OALUTQOASA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C]([CH]1)C2=CCN(CC2)C(=O)[C@H]3[NH2]CC4(CC4)C[C@@H]3C(=O)NO |
| SMILES | ONC(=O)[C@H]1CC2(C[NH2][C@@H]1[C]([N]1CCC(=CC1)[C]1[CH][CH][CH][C]([CH]1)CC)=O)CC2 |
| Gibbs energy | -1237.756125 |
| Thermal correction to Energy | 0.566285 |
| Thermal correction to Enthalpy | 0.56723 |
| Thermal correction to Gibbs energy | 0.482664 |
