| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C[C@H](CC[NH+]1CCC2(CC1)C[S@@](=O)c3c2cccc3)c4ccccc4)S(=O)(=O)c5ccccc5 |
| Molar mass | 523.20891 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.50679 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.644923 |
| InChI | InChI=1/C27H41N4O5/c1-33-25-12-20-4-6-31(17-22(20)13-26(25)34-2)27(32)14-19-3-5-28-16-21(19)11-23-15-24(36-29-23)18-30-7-9-35-10-8-30/h12-13,15,19,21,23,29H,3-11,14,16-18,28H2,1-2H3/t19-,21-,23-/m0/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2246.095678 |
| Input SMILES | O=[S@@]1CC2(c3c1cccc3)CC[NH+](CC2)CC[C@H](c1ccccc1)CN(S(=O)(=O)c1ccccc1)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C27H41N4O5/c1-33-25-12-20-4-6-31(17-22(20)13-26(25)34-2)27(32)14-19-3-5-28-16-21(19)11-23-15-24(36-29-23)18-30-7-9-35-10-8-30/h12-13,15,19,21,23,29H,3-11,14,16-18,28H2,1-2H3/t19-,21-,23-/m0/s1 |
| Total Energy | -2246.064923 |
| Entropy | 3.336140D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2246.063978 |
| Standard InChI Key | InChIKey=YTGYANFHVZSVDA-RRPUWOKSSA-N |
| Final Isomeric SMILES | CN(C[C@H](CC[NH]1CCC2(CC1)C[S@@](O)c3ccccc23)c4ccccc4)[S](O)(=O)c5ccccc5 |
| SMILES | O[S@@]1C[C@]2(c3c1cccc3)CC[NH](CC2)CC[C@H](c1ccccc1)CN([S@@](=O)(c1ccccc1)O)C |
| Gibbs energy | -2246.163445 |
| Thermal correction to Energy | 0.675679 |
| Thermal correction to Enthalpy | 0.676623 |
| Thermal correction to Gibbs energy | 0.577156 |
