| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)CCCOc4ccc(cc4Cl)Cl |
| Molar mass | 561.08267 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12066 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.505683 |
| InChI | InChI=1/C25H29Cl2N5O2S2/c1-2-11-32-22(8-5-12-34-20-10-9-16(26)13-19(20)27)30-31-25(32)35-15-23(33)29-24-18(14-28)17-6-3-4-7-21(17)36-24/h2,9-10,13,18,24-25,31H,1,3-8,11-12,15H2,(H,29,33)/t18-,24-,25+/m0/s1/f/h29H |
| Number of occupied orbitals | 146 |
| Energy at 0K | -3096.674919 |
| Input SMILES | C=CCn1c(CCCOc2ccc(cc2Cl)Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C25H29Cl2N5O2S2/c1-2-11-32-22(8-5-12-34-20-10-9-16(26)13-19(20)27)30-31-25(32)35-15-23(33)29-24-18(14-28)17-6-3-4-7-21(17)36-24/h2,9-10,13,18,24-25,31H,1,3-8,11-12,15H2,(H,29,33)/t18-,24-,25+/m0/s1 |
| Total Energy | -3096.641319 |
| Entropy | 3.674996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3096.640375 |
| Standard InChI Key | InChIKey=INSITXSNIODGAL-RIEVBORMSA-N |
| Final Isomeric SMILES | Clc1ccc(OCCCC2=NN[C@@H](SCC(=O)N[C@H]3SC4=C(CCCC4)[C@@H]3C#N)N2CC=C)c(Cl)c1 |
| SMILES | C=CCN1[C@H](SCC(=O)N[C@H]2SC3=C([C@@H]2C#N)CCCC3)NN=C1CCCOc1ccc(cc1Cl)Cl |
| Gibbs energy | -3096.749945 |
| Thermal correction to Energy | 0.539283 |
| Thermal correction to Enthalpy | 0.540227 |
| Thermal correction to Gibbs energy | 0.430657 |
