| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[NH+](C1)[C@@H](C)CNC(=O)Nc2cccc(c2)c3ccc(=O)[nH]n3 |
| Molar mass | 370.2243 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80202 |
| Number of basis functions | 461 |
| Zero Point Vibrational Energy | 0.511304 |
| InChI | InChI=1/C20H28N5O2/c1-14-5-4-10-25(13-14)15(2)12-21-20(27)22-17-7-3-6-16(11-17)18-8-9-19(26)24-23-18/h3,6-9,11,14-15,25H,4-5,10,12-13H2,1-2H3,(H,24,26)(H2,21,22,27)/t14-,15-/m0/s1/f/h21-22,24H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1194.9712 |
| Input SMILES | C[C@H]1CCC[NH+](C1)[C@H](CNC(=O)Nc1cccc(c1)c1ccc(=O)[nH]n1)C |
| Number of orbitals | 461 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C20H28N5O2/c1-14-5-4-10-25(13-14)15(2)12-21-20(27)22-17-7-3-6-16(11-17)18-8-9-19(26)24-23-18/h3,6-9,11,14-15,25H,4-5,10,12-13H2,1-2H3,(H,24,26)(H2,21,22,27)/t14-,15-/m0/s1 |
| Total Energy | -1194.947404 |
| Entropy | 2.726346D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1194.946459 |
| Standard InChI Key | InChIKey=DEUZWELDHZQEME-GJZGRUSLSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[NH](C1)[C@@H](C)CN[C]([O])N[C]2[CH][CH][CH][C]([CH]2)C3=NNC(=O)C=C3 |
| SMILES | C[C@H]1CCC[NH](C1)[C@H](CN[C]([O])N[C]1[CH][CH][CH][C]([CH]1)c1ccc(=O)[nH]n1)C |
| Gibbs energy | -1195.027745 |
| Thermal correction to Energy | 0.535101 |
| Thermal correction to Enthalpy | 0.536045 |
| Thermal correction to Gibbs energy | 0.45476 |
