| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NCc2nnc(n2CC=C)SCCC(=O)NC(c3ccccc3)c4ccccc4 |
| Molar mass | 497.22493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43032 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.592283 |
| InChI | InChI=1/C29H33N5OS/c1-3-19-34-26(21-30-25-16-14-22(2)15-17-25)32-33-29(34)36-20-18-27(35)31-28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h3-17,28-30,33H,1,18-21H2,2H3,(H,31,35)/t29-/m0/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1860.238889 |
| Input SMILES | C=CCn1c(SCCC(=O)NC(c2ccccc2)c2ccccc2)nnc1CNc1ccc(cc1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H33N5OS/c1-3-19-34-26(21-30-25-16-14-22(2)15-17-25)32-33-29(34)36-20-18-27(35)31-28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h3-17,28-30,33H,1,18-21H2,2H3,(H,31,35)/t29-/m0/s1 |
| Total Energy | -1860.206231 |
| Entropy | 3.680966D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.205287 |
| Standard InChI Key | InChIKey=BAPZWTRKTAMBJF-LJAQVGFWSA-N |
| Final Isomeric SMILES | Cc1ccc(NCC2=NN[C@H](SCCC(=O)NC(c3ccccc3)c4ccccc4)N2CC=C)cc1 |
| SMILES | C=CCN1[C@@H](SCCC(=O)NC(c2ccccc2)c2ccccc2)NN=C1CNc1ccc(cc1)C |
| Gibbs energy | -1860.315035 |
| Thermal correction to Energy | 0.624941 |
| Thermal correction to Enthalpy | 0.625885 |
| Thermal correction to Gibbs energy | 0.516136 |
