| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[NH+](Cc1ccc(cc1)F)Cc2ccc(o2)C(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-] |
| Molar mass | 495.24076 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45507 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.610309 |
| InChI | InChI=1/C27H32FN4O4/c1-27(2,3)31(18-20-4-6-21(28)7-5-20)19-24-12-13-25(36-24)26(33)30-16-14-29(15-17-30)22-8-10-23(11-9-22)32(34)35/h4-13,31H,14-19H2,1-3H3 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1656.796816 |
| Input SMILES | Fc1ccc(cc1)C[NH+](C(C)(C)C)Cc1ccc(o1)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32FN4O4/c1-27(2,3)31(18-20-4-6-21(28)7-5-20)19-24-12-13-25(36-24)26(33)30-16-14-29(15-17-30)22-8-10-23(11-9-22)32(34)35/h4-13,31H,14-19H2,1-3H3 |
| Total Energy | -1656.765957 |
| Entropy | 3.350897D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1656.765012 |
| Standard InChI Key | InChIKey=ZOLNQVANCQWBGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[NH](C[C]1[CH][CH][C](F)[CH][CH]1)Cc2oc(cc2)C(=O)N3CCN(CC3)[C]4[CH][CH][C]([CH][CH]4)N([O])[O] |
| SMILES | O=C(C1=[CH][CH]=C(O1)C[NH](C(C)(C)C)C[C]1[CH][CH][C]([CH][CH]1)F)N1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1656.864919 |
| Thermal correction to Energy | 0.641168 |
| Thermal correction to Enthalpy | 0.642112 |
| Thermal correction to Gibbs energy | 0.542206 |
