| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2=[NH+]CC(=c2c1)CCNC(=O)CN3c4ccc(cc4C[C@@H]3c5cccs5)Cl |
| Molar mass | 466.1356 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.04198 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.49453 |
| InChI | InChI=1/C25H25ClN3O2S/c1-31-19-5-6-21-20(13-19)16(14-28-21)8-9-27-25(30)15-29-22-7-4-18(26)11-17(22)12-23(29)24-3-2-10-32-24/h2-7,10-11,13,23,28H,8-9,12,14-15H2,1H3,(H,27,30)/t23-/m1/s1/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2130.630746 |
| Input SMILES | COc1ccc2=[NH+]CC(=c2c1)CCNC(=O)CN1[C@H](Cc2c1ccc(c2)Cl)c1cccs1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H25ClN3O2S/c1-31-19-5-6-21-20(13-19)16(14-28-21)8-9-27-25(30)15-29-22-7-4-18(26)11-17(22)12-23(29)24-3-2-10-32-24/h2-7,10-11,13,23,28H,8-9,12,14-15H2,1H3,(H,27,30)/t23-/m1/s1 |
| Total Energy | -2130.603708 |
| Entropy | 3.026866D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2130.602764 |
| Standard InChI Key | InChIKey=QRCFKZJYYXJVDA-HSZRJFAPSA-N |
| Final Isomeric SMILES | COC1=CC2=C(CCNC(=O)CN3[C]4[CH][CH][C](Cl)[CH][C]4C[C@@H]3c5sccc5)CN[C]2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CC[NH][C](=O)CN1[C@H](C[C]3[C]1[CH][CH][C]([CH]3)Cl)C1=[CH][CH]=CS1)C[NH]2 |
| Gibbs energy | -2130.69301 |
| Thermal correction to Energy | 0.521567 |
| Thermal correction to Enthalpy | 0.522512 |
| Thermal correction to Gibbs energy | 0.432266 |
