| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc2c(c1)OCCO2)NC(=O)[C@H]3C(=c4ccccc4=[NH+]3)Sc5ccc(cc5)Cl |
| Molar mass | 465.10397 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.31191 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.456161 |
| InChI | InChI=1/C25H22ClN2O3S/c1-15(16-6-11-21-22(14-16)31-13-12-30-21)27-25(29)23-24(19-4-2-3-5-20(19)28-23)32-18-9-7-17(26)8-10-18/h2-11,14-15,23,28H,12-13H2,1H3,(H,27,29)/t15-,23+/m0/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2149.333896 |
| Input SMILES | Clc1ccc(cc1)SC1=c2ccccc2=[NH+][C@H]1C(=O)N[C@H](c1ccc2c(c1)OCCO2)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C25H22ClN2O3S/c1-15(16-6-11-21-22(14-16)31-13-12-30-21)27-25(29)23-24(19-4-2-3-5-20(19)28-23)32-18-9-7-17(26)8-10-18/h2-11,14-15,23,28H,12-13H2,1H3,(H,27,29)/t15-,23+/m0/s1 |
| Total Energy | -2149.30764 |
| Entropy | 2.982559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2149.306696 |
| Standard InChI Key | InChIKey=VDWJCNHLATZJRR-NPMXOYFQSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C@@H]1N[C]2C=CC=C[C]2[C]1S[C]3[CH][CH][C](Cl)[CH][CH]3)[C]4[CH][CH][C]5OCCO[C]5[CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)S[C]1[C]2[CH]=[CH][CH]=[CH][C]2N[C@H]1[C]([NH][C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C)=O |
| Gibbs energy | -2149.395621 |
| Thermal correction to Energy | 0.482417 |
| Thermal correction to Enthalpy | 0.483361 |
| Thermal correction to Gibbs energy | 0.394436 |
