| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)CC(=O)Nc2ccc(cc2)c3cn4ccsc4n3)c5ccc6ccccc6c5 |
| Molar mass | 495.13651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1182 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.472121 |
| InChI | InChI=1/C27H21N5O3S/c1-27(20-9-6-17-4-2-3-5-19(17)14-20)24(34)32(25(35)30-27)16-23(33)28-21-10-7-18(8-11-21)22-15-31-12-13-36-26(31)29-22/h2-15H,16H2,1H3,(H,28,33)(H,30,35)/t27-/m1/s1/f/h28,30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1928.626182 |
| Input SMILES | O=C(CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)cccc2)Nc1ccc(cc1)c1nc2n(c1)ccs2 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H21N5O3S/c1-27(20-9-6-17-4-2-3-5-19(17)14-20)24(34)32(25(35)30-27)16-23(33)28-21-10-7-18(8-11-21)22-15-31-12-13-36-26(31)29-22/h2-15H,16H2,1H3,(H,28,33)(H,30,35)/t27-/m1/s1 |
| Total Energy | -1928.598447 |
| Entropy | 3.156129D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1928.597503 |
| Standard InChI Key | InChIKey=LIYCJPUKPCHSMN-HHHXNRCGSA-N |
| Final Isomeric SMILES | C[C@@]1(NC(=O)N(CC(=O)N[C]2[CH][CH][C]([CH][CH]2)C3=CN4C=CS[C]4[N]3)C1=O)C5=C[C]6C=CC=C[C]6C=C5 |
| SMILES | O=C(CN1C(=O)N[C@](C1=O)(C)[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2)N[C]1[CH][CH][C]([CH][CH]1)[C]1=C[N]2[C]([N]1)SC=C2 |
| Gibbs energy | -1928.691603 |
| Thermal correction to Energy | 0.499856 |
| Thermal correction to Enthalpy | 0.5008 |
| Thermal correction to Gibbs energy | 0.406701 |
