| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCCO4 |
| Molar mass | 509.17329 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6042 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.540614 |
| InChI | InChI=1/C25H31N5O5S/c1-3-11-30-22(15-23(31)26-17-5-8-19(9-6-17)33-4-2)28-29-25(30)36-16-24(32)27-18-7-10-20-21(14-18)35-13-12-34-20/h3,5-10,14,22,25,28-29H,1,4,11-13,15-16H2,2H3,(H,26,31)(H,27,32)/t22-,25-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2005.929741 |
| Input SMILES | CCOc1ccc(cc1)NC(=O)Cc1nnc(n1CC=C)SCC(=O)Nc1ccc2c(c1)OCCO2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H31N5O5S/c1-3-11-30-22(15-23(31)26-17-5-8-19(9-6-17)33-4-2)28-29-25(30)36-16-24(32)27-18-7-10-20-21(14-18)35-13-12-34-20/h3,5-10,14,22,25,28-29H,1,4,11-13,15-16H2,2H3,(H,26,31)(H,27,32)/t22-,25-/m1/s1 |
| Total Energy | -2005.897471 |
| Entropy | 3.591816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2005.896527 |
| Standard InChI Key | InChIKey=NWLJHQNGUWTVIC-RCZVLFRGSA-N |
| Final Isomeric SMILES | CCOc1ccc(NC(=O)C[C@@H]2NN[C@@H](SCC(=O)Nc3ccc4OCCOc4c3)N2CC=C)cc1 |
| SMILES | C=CCN1[C@@H](NN[C@H]1SCC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(cc1)OCC |
| Gibbs energy | -2006.003617 |
| Thermal correction to Energy | 0.572884 |
| Thermal correction to Enthalpy | 0.573828 |
| Thermal correction to Gibbs energy | 0.466738 |
