| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/NC[C@@H]3CCCO3)\[O-])c4ccc(c(c4)OC)OC)C(=O)OC(C)C |
| Molar mass | 514.20118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.14049 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.596783 |
| InChI | InChI=1/C26H32N3O6S/c1-15(2)35-25(31)23-16(3)28-26-29(24(23)17-8-9-20(32-4)21(11-17)33-5)18(14-36-26)12-22(30)27-13-19-7-6-10-34-19/h8-9,11-12,14-15,19,24,27H,6-7,10,13H2,1-5H3/t19-,24-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2012.628196 |
| Input SMILES | COc1cc(ccc1OC)[C@@H]1N2C(=CSC2=NC(=C1C(=O)OC(C)C)C)/C=C(/NC[C@@H]1CCCO1)\[O-] |
| Number of orbitals | 608 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H32N3O6S/c1-15(2)35-25(31)23-16(3)28-26-29(24(23)17-8-9-20(32-4)21(11-17)33-5)18(14-36-26)12-22(30)27-13-19-7-6-10-34-19/h8-9,11-12,14-15,19,24,27H,6-7,10,13H2,1-5H3/t19-,24-/m0/s1 |
| Total Energy | -2012.593859 |
| Entropy | 3.599497D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2012.592915 |
| Standard InChI Key | InChIKey=ATBALABCQRZUDW-CYFREDJKSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NC[C@@H]4CCCO4)N23)C(=O)OC(C)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1[N]2[C](SC=[C]2[CH][C]([O])NC[C@@H]2CCCO2)[N][C]([C]1[C](=O)OC(C)C)C |
| Gibbs energy | -2012.700234 |
| Thermal correction to Energy | 0.63112 |
| Thermal correction to Enthalpy | 0.632064 |
| Thermal correction to Gibbs energy | 0.524746 |
