| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCCO3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 449.1535 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.84253 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.498049 |
| InChI | InChI=1/C25H25N2O4S/c28-32(29,19-11-12-24-25(15-19)31-14-6-13-30-24)27-17-21(18-7-2-1-3-8-18)22-16-26-23-10-5-4-9-20(22)23/h1-5,7-12,15,21,26-27H,6,13-14,16-17H2/t21-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1766.325107 |
| Input SMILES | O=S(=O)(c1ccc2c(c1)OCCCO2)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H25N2O4S/c28-32(29,19-11-12-24-25(15-19)31-14-6-13-30-24)27-17-21(18-7-2-1-3-8-18)22-16-26-23-10-5-4-9-20(22)23/h1-5,7-12,15,21,26-27H,6,13-14,16-17H2/t21-/m1/s1 |
| Total Energy | -1766.299596 |
| Entropy | 2.971860D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1766.298651 |
| Standard InChI Key | InChIKey=QRCMWXQNEXWPDP-OAQYLSRUSA-N |
| Final Isomeric SMILES | O=[S](=O)(NC[C@H]([C]1[CH][CH][CH][CH][CH]1)C2=C3C=CC=C[C]3NC2)[C]4[CH][CH][C]5OCCCO[C]5[CH]4 |
| SMILES | O=S(=O)([C]1[CH][CH][C]2[C]([CH]1)OCCCO2)NC[C@@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1766.387257 |
| Thermal correction to Energy | 0.523561 |
| Thermal correction to Enthalpy | 0.524505 |
| Thermal correction to Gibbs energy | 0.4359 |
