| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/NC[C@@H]3CCCO3)\[O-])c4cc(cc(c4)OC)OC)C(=O)OCC=C |
| Molar mass | 512.18553 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.14811 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.572054 |
| InChI | InChI=1/C26H30N3O6S/c1-5-8-35-25(31)23-16(2)28-26-29(24(23)17-10-20(32-3)13-21(11-17)33-4)18(15-36-26)12-22(30)27-14-19-7-6-9-34-19/h5,10-13,15,19,24,27H,1,6-9,14H2,2-4H3/t19-,24-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2011.458229 |
| Input SMILES | C=CCOC(=O)C1=C(C)N=C2N([C@H]1c1cc(OC)cc(c1)OC)C(=CS2)/C=C(/NC[C@@H]1CCCO1)\[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H30N3O6S/c1-5-8-35-25(31)23-16(2)28-26-29(24(23)17-10-20(32-3)13-21(11-17)33-4)18(15-36-26)12-22(30)27-14-19-7-6-9-34-19/h5,10-13,15,19,24,27H,1,6-9,14H2,2-4H3/t19-,24-/m0/s1 |
| Total Energy | -2011.424233 |
| Entropy | 3.611202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2011.423289 |
| Standard InChI Key | InChIKey=JDWUCXMIGICPDA-CYFREDJKSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C]([CH]1)[C@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NC[C@@H]4CCCO4)N23)C(=O)OCC=C)OC |
| SMILES | C=CCO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][C]([CH][C]([CH]1)OC)OC)[C](=CS2)[CH][C]([O])NC[C@@H]1CCCO1)C)=O |
| Gibbs energy | -2011.530957 |
| Thermal correction to Energy | 0.60605 |
| Thermal correction to Enthalpy | 0.606994 |
| Thermal correction to Gibbs energy | 0.499326 |
