| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@]1(Cc2c(sc3c2c4nnc(n4c5n3c(nn5)SCC)SCC)CO1)C |
| Molar mass | 436.11737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16311 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.44966 |
| InChI | InChI=1/C18H24N6OS3/c1-5-18(4)8-10-11(9-25-18)28-14-12(10)13-19-21-16(26-6-2)23(13)15-20-22-17(24(14)15)27-7-3/h13,19H,5-9H2,1-4H3/t13-,18+/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2289.14111 |
| Input SMILES | CCSc1nnc2n1c1nnc(n1c1c2c2C[C@@](C)(CC)OCc2s1)SCC |
| Number of orbitals | 480 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C18H24N6OS3/c1-5-18(4)8-10-11(9-25-18)28-14-12(10)13-19-21-16(26-6-2)23(13)15-20-22-17(24(14)15)27-7-3/h13,19H,5-9H2,1-4H3/t13-,18+/m0/s1 |
| Total Energy | -2289.114726 |
| Entropy | 2.889385D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2289.113782 |
| Standard InChI Key | InChIKey=IMGYEQDYDJOONZ-SCLBCKFNSA-N |
| Final Isomeric SMILES | CCSC1=NN[C@H]2N1[C]3[N]N=C(SCC)N3c4sc5CO[C@](C)(CC)Cc5c24 |
| SMILES | CCSC1=NN[C@H]2N1[C]1[N]N=C(N1C1=[C]2[C]2=C(S1)CO[C@](C2)(C)CC)SCC |
| Gibbs energy | -2289.199929 |
| Thermal correction to Energy | 0.476044 |
| Thermal correction to Enthalpy | 0.476988 |
| Thermal correction to Gibbs energy | 0.390841 |
