| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2c(n(c[nH+]2)C3CCCCC3)c4ccc(o4)C(=O)NCCC[NH+]5CCCC[C@@H]5C |
| Molar mass | 490.33078 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95902 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.741912 |
| InChI | InChI=1/C30H42N4O2/c1-22-12-14-24(15-13-22)28-29(34(21-32-28)25-10-4-3-5-11-25)26-16-17-27(36-26)30(35)31-18-8-20-33-19-7-6-9-23(33)2/h12-17,21,23,25,32-33H,3-11,18-20H2,1-2H3,(H,31,35)/t23-/m0/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1526.889909 |
| Input SMILES | Cc1ccc(cc1)c1[nH+]cn(c1c1ccc(o1)C(=O)NCCC[NH+]1CCCC[C@@H]1C)C1CCCCC1 |
| Number of orbitals | 624 |
| Number of virtual orbitals | 492 |
| Standard InChI | InChI=1S/C30H42N4O2/c1-22-12-14-24(15-13-22)28-29(34(21-32-28)25-10-4-3-5-11-25)26-16-17-27(36-26)30(35)31-18-8-20-33-19-7-6-9-23(33)2/h12-17,21,23,25,32-33H,3-11,18-20H2,1-2H3,(H,31,35)/t23-/m0/s1 |
| Total Energy | -1526.857154 |
| Entropy | 3.548315D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1526.85621 |
| Standard InChI Key | InChIKey=OXXDXVGOLXJWNO-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=C(N([CH]N2)C3CCCCC3)c4oc(cc4)C(=O)NCCC[NH]5CCCC[C@@H]5C |
| SMILES | C[C@H]1CCCC[NH]1CCCNC(=O)C1=[CH][CH]=C(O1)C1=C([NH][CH][N]1C1CCCCC1)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1526.962003 |
| Thermal correction to Energy | 0.774667 |
| Thermal correction to Enthalpy | 0.775611 |
| Thermal correction to Gibbs energy | 0.669818 |
