| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCCC1=c2ccccc2=[NH+]C1)NC(=O)[C@H]3Cc4c(ccc(c4OC)OC)N3 |
| Molar mass | 437.21888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.55979 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.548294 |
| InChI | InChI=1/C24H29N4O4/c1-14(23(29)25-11-10-15-13-26-18-7-5-4-6-16(15)18)27-24(30)20-12-17-19(28-20)8-9-21(31-2)22(17)32-3/h4-9,14,20,26,28H,10-13H2,1-3H3,(H,25,29)(H,27,30)/t14-,20+/m0/s1/f/h25,27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1442.225379 |
| Input SMILES | COc1c(OC)ccc2c1C[C@@H](N2)C(=O)N[C@H](C(=O)NCCC1=c2ccccc2=[NH+]C1)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H29N4O4/c1-14(23(29)25-11-10-15-13-26-18-7-5-4-6-16(15)18)27-24(30)20-12-17-19(28-20)8-9-21(31-2)22(17)32-3/h4-9,14,20,26,28H,10-13H2,1-3H3,(H,25,29)(H,27,30)/t14-,20+/m0/s1 |
| Total Energy | -1442.196379 |
| Entropy | 3.201342D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1442.195435 |
| Standard InChI Key | InChIKey=IARIFWFZBFLZIJ-VBKZILBWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2N[C@H](C[C]2[C]1OC)C(=O)N[C@@H](C)C(=O)NCCC3=C4C=CC=C[C]4NC3 |
| SMILES | CO[C]1[C]([CH][CH][C]2[C]1C[C@@H](N2)C(=O)N[C@H](C(=O)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C)OC |
| Gibbs energy | -1442.290883 |
| Thermal correction to Energy | 0.577294 |
| Thermal correction to Enthalpy | 0.578238 |
| Thermal correction to Gibbs energy | 0.48279 |
