| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@@H](c1nnnn1Cc2ccccc2)[NH+](Cc3cc4cc(ccc4[nH]c3=O)C)C5CCCCC5 |
| Molar mass | 485.30289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00174 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.679656 |
| InChI | InChI=1/C29H41N6O/c1-3-10-27(28-31-32-33-35(28)19-22-11-6-4-7-12-22)34(25-13-8-5-9-14-25)20-24-18-23-17-21(2)15-16-26(23)30-29(24)36/h4,6-7,11-12,15-18,25,27-28,31-34H,3,5,8-10,13-14,19-20H2,1-2H3,(H,30,36)/t27-,28-/m0/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1520.397608 |
| Input SMILES | CCC[C@H]([NH+](C1CCCCC1)Cc1cc2cc(C)ccc2[nH]c1=O)c1nnnn1Cc1ccccc1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H41N6O/c1-3-10-27(28-31-32-33-35(28)19-22-11-6-4-7-12-22)34(25-13-8-5-9-14-25)20-24-18-23-17-21(2)15-16-26(23)30-29(24)36/h4,6-7,11-12,15-18,25,27-28,31-34H,3,5,8-10,13-14,19-20H2,1-2H3,(H,30,36)/t27-,28-/m0/s1 |
| Total Energy | -1520.366877 |
| Entropy | 3.241556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.365932 |
| Standard InChI Key | InChIKey=ORNBEUIZPBLHPT-NSOVKSMOSA-N |
| Final Isomeric SMILES | CCC[C@@H]([C@H]1NNNN1Cc2ccccc2)[NH](CC3=Cc4cc(C)ccc4NC3=O)C5CCCCC5 |
| SMILES | CCC[C@H]([NH](C1CCCCC1)Cc1cc2cc(C)ccc2[nH]c1=O)[C@H]1NNNN1Cc1ccccc1 |
| Gibbs energy | -1520.462579 |
| Thermal correction to Energy | 0.710387 |
| Thermal correction to Enthalpy | 0.711331 |
| Thermal correction to Gibbs energy | 0.614685 |
