GENERAL INFO

Title: 000010444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 S 1
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: -570.993328064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4387 0.9472 -1.0070 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4415 -34.7110 -40.7174 -3.0334 -1.0154 0.4243

JOB |

Energies

Energy Value Units
SCF Done: -570.993348953 Eh
Zero-point correction 0.099505 Eh
Thermal correction to Energy 0.104935 Eh
Thermal correction to Enthalpy 0.105879 Eh
Thermal correction to Gibbs Free Energy 0.070660 Eh
Sum of electronic and zero-point Energies -570.893844 Eh
Sum of electronic and thermal Energies -570.888414 Eh
Sum of electronic and thermal Enthalpies -570.887470 Eh
Sum of electronic and thermal Free Energies -570.922689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6638 0.2091 0.8480 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6842 -33.0077 -40.8883 0.6155 0.8203 0.5401

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