GENERAL INFO

Title: 000035777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1278.21171025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2837 -0.2683 0.3597 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4480 -92.0104 -109.0215 0.9859 -1.1397 -2.7854

JOB |

Energies

Energy Value Units
SCF Done: -1278.21167873 Eh
Zero-point correction 0.235374 Eh
Thermal correction to Energy 0.250250 Eh
Thermal correction to Enthalpy 0.251194 Eh
Thermal correction to Gibbs Free Energy 0.191763 Eh
Sum of electronic and zero-point Energies -1277.976305 Eh
Sum of electronic and thermal Energies -1277.961429 Eh
Sum of electronic and thermal Enthalpies -1277.960484 Eh
Sum of electronic and thermal Free Energies -1278.019916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2792 0.2831 0.3784 2.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7087 -92.7040 -108.4257 0.4488 1.3042 4.1637

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