| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1C(=O)/C(=C/c2c(c(c(=O)n(c2NCCc3ccc(c(c3)OC)OC)C)C#N)C)/SC1=S |
| Molar mass | 526.17085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.41452 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.571303 |
| InChI | InChI=1/C26H34N4O4S2/c1-6-7-12-30-25(32)22(36-26(30)35)14-18-16(2)19(15-27)24(31)29(3)23(18)28-11-10-17-8-9-20(33-4)21(13-17)34-5/h8-9,13-14,16,18-19,23,28H,6-7,10-12H2,1-5H3/b22-14-/t16-,18+,19-,23+/m0/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2313.724897 |
| Input SMILES | CCCCN1C(=S)S/C(=C\c2c(NCCc3ccc(c(c3)OC)OC)n(C)c(=O)c(c2C)C#N)/C1=O |
| Number of orbitals | 608 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H34N4O4S2/c1-6-7-12-30-25(32)22(36-26(30)35)14-18-16(2)19(15-27)24(31)29(3)23(18)28-11-10-17-8-9-20(33-4)21(13-17)34-5/h8-9,13-14,16,18-19,23,28H,6-7,10-12H2,1-5H3/b22-14-/t16-,18+,19-,23+/m0/s1 |
| Total Energy | -2313.689698 |
| Entropy | 3.667818D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2313.688754 |
| Standard InChI Key | InChIKey=MFEARLWOWAFGKG-LVVBDHSXSA-N |
| Final Isomeric SMILES | CCCCN1C(=S)S\C(=C/[C@@H]2[C@H](C)[C@H](C#N)C(=O)N(C)[C@H]2NCCc3ccc(OC)c(OC)c3)C1=O |
| SMILES | CCCCN1C(=S)S/C(=C\[C@H]2[C@H](NCCc3ccc(c(c3)OC)OC)N(C)C(=O)[C@H]([C@H]2C)C#N)/C1=O |
| Gibbs energy | -2313.79811 |
| Thermal correction to Energy | 0.606502 |
| Thermal correction to Enthalpy | 0.607446 |
| Thermal correction to Gibbs energy | 0.49809 |
