| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2=[NH+]CC(=c2c1)CCN3[C@@H](C(=O)N(C3=S)c4ccccc4)CC(=O)Nc5ccccc5 |
| Molar mass | 499.18039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.07274 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.546783 |
| InChI | InChI=1/C28H28N4O3S/c1-35-22-12-13-24-23(16-22)19(18-29-24)14-15-31-25(17-26(33)30-20-8-4-2-5-9-20)27(34)32(28(31)36)21-10-6-3-7-11-21/h2-13,16,25,29,36H,14-15,17-18H2,1H3,(H,30,33)/t25-/m1/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1915.234808 |
| Input SMILES | COc1ccc2=[NH+]CC(=c2c1)CCN1[C@H](CC(=O)Nc2ccccc2)C(=O)N(C1=S)c1ccccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H28N4O3S/c1-35-22-12-13-24-23(16-22)19(18-29-24)14-15-31-25(17-26(33)30-20-8-4-2-5-9-20)27(34)32(28(31)36)21-10-6-3-7-11-21/h2-13,16,25,29,36H,14-15,17-18H2,1H3,(H,30,33)/t25-/m1/s1 |
| Total Energy | -1915.204797 |
| Entropy | 3.306088D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.203853 |
| Standard InChI Key | InChIKey=ZLMCJLHFURALES-RUZDIDTESA-N |
| Final Isomeric SMILES | COC1=CC2=C(CCN3[C](S)N([C]4[CH][CH][CH][CH][CH]4)C(=O)[C@H]3CC(=O)N[C]5[CH][CH][CH][CH][CH]5)CN[C]2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CC[N]1[C](S)N(C(=O)[C@H]1CC(=O)N[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)C[NH]2 |
| Gibbs energy | -1915.302424 |
| Thermal correction to Energy | 0.576794 |
| Thermal correction to Enthalpy | 0.577738 |
| Thermal correction to Gibbs energy | 0.479167 |
