| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nnc1SCc2nc(c3c4c(sc3n2)CCCCC4)N)[C@@H]5COc6ccccc6O5 |
| Molar mass | 480.14022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09562 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.488909 |
| InChI | InChI=1/C23H24N6O2S2/c1-29-21(16-11-30-14-8-5-6-9-15(14)31-16)27-28-23(29)32-12-18-25-20(24)19-13-7-3-2-4-10-17(13)33-22(19)26-18/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H2,24,25,26)/t16-/m0/s1/f/h24H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2155.886817 |
| Input SMILES | Cn1c(SCc2nc(N)c3c(n2)sc2c3CCCCC2)nnc1[C@@H]1COc2c(O1)cccc2 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H24N6O2S2/c1-29-21(16-11-30-14-8-5-6-9-15(14)31-16)27-28-23(29)32-12-18-25-20(24)19-13-7-3-2-4-10-17(13)33-22(19)26-18/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H2,24,25,26)/t16-/m0/s1 |
| Total Energy | -2155.859619 |
| Entropy | 3.093476D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2155.858674 |
| Standard InChI Key | InChIKey=BHMGSPUWXXXWTP-INIZCTEOSA-N |
| Final Isomeric SMILES | CN1[C]([N][N][C]1[C@@H]2CO[C]3[CH][CH][CH][CH][C]3O2)SC[C]4[N][C](N)[C]5[C]([N]4)SC6=C5CCCCC6 |
| SMILES | CN1[C]([N][N][C]1[C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1)SC[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CCCCC1)N |
| Gibbs energy | -2155.950906 |
| Thermal correction to Energy | 0.516108 |
| Thermal correction to Enthalpy | 0.517052 |
| Thermal correction to Gibbs energy | 0.42482 |
