| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)c2nc(c(o2)C)C[NH+]3CCC[C@@H](C3)C(=O)N[C@@H]4CCCc5c4cccc5 |
| Molar mass | 444.2651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61698 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.623152 |
| InChI | InChI=1/C28H34N3O2/c1-19-8-5-11-22(16-19)28-30-26(20(2)33-28)18-31-15-7-12-23(17-31)27(32)29-25-14-6-10-21-9-3-4-13-24(21)25/h3-5,8-9,11,13,16,23,25,31H,6-7,10,12,14-15,17-18H2,1-2H3,(H,29,32)/t23-,25+/m0/s1/f/h29H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1392.43373 |
| Input SMILES | Cc1cccc(c1)c1nc(c(o1)C)C[NH+]1CCC[C@@H](C1)C(=O)N[C@@H]1CCCc2c1cccc2 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C28H34N3O2/c1-19-8-5-11-22(16-19)28-30-26(20(2)33-28)18-31-15-7-12-23(17-31)27(32)29-25-14-6-10-21-9-3-4-13-24(21)25/h3-5,8-9,11,13,16,23,25,31H,6-7,10,12,14-15,17-18H2,1-2H3,(H,29,32)/t23-,25+/m0/s1 |
| Total Energy | -1392.40538 |
| Entropy | 3.178434D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1392.404435 |
| Standard InChI Key | InChIKey=FDNYLMWRQYJJAX-UKILVPOCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)c2oc(C)c(C[NH]3CCC[C@@H](C3)C(=O)N[C@@H]4CCC[C]5[CH][CH][CH][CH][C]45)n2 |
| SMILES | C[C]1[CH][CH][CH][C]([CH]1)c1nc(c(o1)C)C[NH]1CCC[C@@H](C1)[C]([NH][C@@H]1CCC[C]2[C]1[CH][CH][CH][CH]2)=O |
| Gibbs energy | -1392.4992 |
| Thermal correction to Energy | 0.651503 |
| Thermal correction to Enthalpy | 0.652447 |
| Thermal correction to Gibbs energy | 0.557682 |
