| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(c(c1=O)C#N)C)/C=C\2/C(=O)N(C(=S)S2)CCCOCC)N3C[C@H](C[C@@H](C3)C)C |
| Molar mass | 530.23853 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.90378 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.670954 |
| InChI | InChI=1/C27H40N4O3S2/c1-6-8-10-30-24(29-16-18(3)13-19(4)17-29)21(20(5)22(15-28)25(30)32)14-23-26(33)31(27(35)36-23)11-9-12-34-7-2/h14,18-20,22H,6-13,16-17H2,1-5H3/b23-14-/t18-,19-,20-,22-/m0/s1 |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2281.308586 |
| Input SMILES | CCCCn1c(N2C[C@@H](C)C[C@@H](C2)C)c(/C=C/2\SC(=S)N(C2=O)CCCOCC)c(c(c1=O)C#N)C |
| Number of orbitals | 624 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C27H40N4O3S2/c1-6-8-10-30-24(29-16-18(3)13-19(4)17-29)21(20(5)22(15-28)25(30)32)14-23-26(33)31(27(35)36-23)11-9-12-34-7-2/h14,18-20,22H,6-13,16-17H2,1-5H3/b23-14-/t18-,19-,20-,22-/m0/s1 |
| Total Energy | -2281.271829 |
| Entropy | 3.728526D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2281.270885 |
| Standard InChI Key | InChIKey=BHOFXXWNCTYXDD-AREHACJFSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C@@H](C#N)[C@@H](C)C(=C1N2C[C@@H](C)C[C@H](C)C2)\C=C3/SC(=S)N(CCCOCC)C3=O |
| SMILES | CCCCN1C(=O)[C@@H](C#N)[C@H](C(=C1N1C[C@@H](C)C[C@@H](C1)C)/C=C/1\SC(=S)N(C1=O)CCCOCC)C |
| Gibbs energy | -2281.382051 |
| Thermal correction to Energy | 0.707711 |
| Thermal correction to Enthalpy | 0.708655 |
| Thermal correction to Gibbs energy | 0.597489 |
