| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN([C@@H](C1)c2ccccc2)CCNc3ccc(cc3[N+](=O)[O-])S(=O)(=O)N4CCCC4 |
| Molar mass | 474.2175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.38949 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.592746 |
| InChI | InChI=1/C23H32N5O4S/c1-25-15-16-26(23(18-25)19-7-3-2-4-8-19)14-11-24-21-10-9-20(17-22(21)28(29)30)33(31,32)27-12-5-6-13-27/h2-4,7-10,17,23-25H,5-6,11-16,18H2,1H3/t23-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1857.796363 |
| Input SMILES | C[NH+]1CCN([C@@H](C1)c1ccccc1)CCNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCC1 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H32N5O4S/c1-25-15-16-26(23(18-25)19-7-3-2-4-8-19)14-11-24-21-10-9-20(17-22(21)28(29)30)33(31,32)27-12-5-6-13-27/h2-4,7-10,17,23-25H,5-6,11-16,18H2,1H3/t23-/m0/s1 |
| Total Energy | -1857.767221 |
| Entropy | 3.223881D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1857.766277 |
| Standard InChI Key | InChIKey=CAJJCVRZOWWCOW-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[NH]1CCN(CCN[C]2[CH][CH][C]([CH][C]2N([O])[O])[S](=O)(=O)N3CCCC3)[C@@H](C1)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[NH]1CCN([C@@H](C1)[C]1[CH][CH][CH][CH][CH]1)CCN[C]1[CH][CH][C]([CH][C]1[N]([O])[O])S(=O)(=O)N1CCCC1 |
| Gibbs energy | -1857.862397 |
| Thermal correction to Energy | 0.621888 |
| Thermal correction to Enthalpy | 0.622833 |
| Thermal correction to Gibbs energy | 0.526712 |
