| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c(c(c(c(c1=O)C#N)C)/C=C\2/C(=O)N(C(=S)S2)[C@H](C)CC)NCc3ccc4c(c3)OCO4 |
| Molar mass | 524.1552 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.38268 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.54837 |
| InChI | InChI=1/C26H28N4O4S2/c1-5-9-29-23(28-13-17-7-8-20-21(10-17)34-14-33-20)18(16(4)19(12-27)24(29)31)11-22-25(32)30(15(3)6-2)26(35)36-22/h7-8,10-11,15,28H,5-6,9,13-14H2,1-4H3/b22-11-/t15-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2312.593214 |
| Input SMILES | CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C/2\SC(=S)N(C2=O)[C@@H](CC)C)c(c(c1=O)C#N)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H28N4O4S2/c1-5-9-29-23(28-13-17-7-8-20-21(10-17)34-14-33-20)18(16(4)19(12-27)24(29)31)11-22-25(32)30(15(3)6-2)26(35)36-22/h7-8,10-11,15,28H,5-6,9,13-14H2,1-4H3/b22-11-/t15-/m1/s1 |
| Total Energy | -2312.559618 |
| Entropy | 3.528895D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2312.558674 |
| Standard InChI Key | InChIKey=WBGRZFUBNFSKRL-MFLNWZAWSA-N |
| Final Isomeric SMILES | CCCN1[C](NC[C]2[CH][CH][C]3OCO[C]3[CH]2)[C](\C=C4/SC(=S)N([C@H](C)CC)C4=O)[C](C)[C](C#N)C1=O |
| SMILES | CCCN1C(=O)[C]([C]([C]([C]1NC[C]1[CH][CH][C]2[C]([CH]1)OCO2)/C=C/1\S[C]([N](C1=O)[C@@H](CC)C)=S)C)C#N |
| Gibbs energy | -2312.663888 |
| Thermal correction to Energy | 0.581966 |
| Thermal correction to Enthalpy | 0.58291 |
| Thermal correction to Gibbs energy | 0.477696 |
