| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@@H](c3nnnn3C[C@@H]4CCCO4)[NH+]5CCC(CC5)O |
| Molar mass | 439.24576 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01861 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.580501 |
| InChI | InChI=1/C23H31N6O3/c1-2-15-5-6-20-16(12-15)13-19(23(31)24-20)21(28-9-7-17(30)8-10-28)22-25-26-27-29(22)14-18-4-3-11-32-18/h5-6,12-13,17-18,21,28,30H,2-4,7-11,14H2,1H3,(H,24,31)/t18-,21-/m0/s1/f/h24H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1439.50731 |
| Input SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCC(CC1)O |
| Number of orbitals | 542 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H31N6O3/c1-2-15-5-6-20-16(12-15)13-19(23(31)24-20)21(28-9-7-17(30)8-10-28)22-25-26-27-29(22)14-18-4-3-11-32-18/h5-6,12-13,17-18,21,28,30H,2-4,7-11,14H2,1H3,(H,24,31)/t18-,21-/m0/s1 |
| Total Energy | -1439.480253 |
| Entropy | 2.969579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1439.479309 |
| Standard InChI Key | InChIKey=IHTHCQXNFBRLQD-RXVVDRJESA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2NC(=O)C(=C[C]2[CH]1)[C@@H]([C]3[N][N][N]N3C[C@@H]4CCCO4)[NH]5CC[C@@H](O)CC5 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)[CH]=C(C(=O)N2)[C@@H]([C]1[N][N][N][N]1C[C@@H]1CCCO1)[NH]1CC[C@H](CC1)O |
| Gibbs energy | -1439.567847 |
| Thermal correction to Energy | 0.607558 |
| Thermal correction to Enthalpy | 0.608502 |
| Thermal correction to Gibbs energy | 0.519965 |
