| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1cccc(c1)NC(=O)C[NH+]2CCn3cccc3[C@H]2c4ccccc4 |
| Molar mass | 467.21169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44855 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.578657 |
| InChI | InChI=1/C25H31N4O3S/c1-3-29(4-2)33(31,32)22-13-8-12-21(18-22)26-24(30)19-28-17-16-27-15-9-14-23(27)25(28)20-10-6-5-7-11-20/h5-15,18,25,28H,3-4,16-17,19H2,1-2H3,(H,26,30)/t25-/m1/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1803.796922 |
| Input SMILES | CCN(S(=O)(=O)c1cccc(c1)NC(=O)C[NH+]1CCn2c([C@H]1c1ccccc1)ccc2)CC |
| Number of orbitals | 561 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H31N4O3S/c1-3-29(4-2)33(31,32)22-13-8-12-21(18-22)26-24(30)19-28-17-16-27-15-9-14-23(27)25(28)20-10-6-5-7-11-20/h5-15,18,25,28H,3-4,16-17,19H2,1-2H3,(H,26,30)/t25-/m1/s1 |
| Total Energy | -1803.767791 |
| Entropy | 3.300319D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1803.766847 |
| Standard InChI Key | InChIKey=ZMECSIFBTUBKLN-RUZDIDTESA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)[C]1[CH][CH][CH][C]([CH]1)NC(=O)C[NH]2CCn3cccc3[C@H]2[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCN(S(=O)(=O)[C]1[CH][CH][CH][C]([CH]1)[NH][C](=O)C[NH]1CCN2C(=[CH][CH]=C2)[C@H]1[C]1[CH][CH][CH][CH][CH]1)CC |
| Gibbs energy | -1803.865246 |
| Thermal correction to Energy | 0.607788 |
| Thermal correction to Enthalpy | 0.608732 |
| Thermal correction to Gibbs energy | 0.510332 |
