GENERAL INFO

Title: 000138953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -438.412791037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 0.3797 1.0432 1.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9717 -22.0645 -19.5633 0.6106 1.6985 1.0256

JOB |

Energies

Energy Value Units
SCF Done: -438.412792217 Eh
Zero-point correction 0.044915 Eh
Thermal correction to Energy 0.048534 Eh
Thermal correction to Enthalpy 0.049479 Eh
Thermal correction to Gibbs Free Energy 0.020623 Eh
Sum of electronic and zero-point Energies -438.367877 Eh
Sum of electronic and thermal Energies -438.364258 Eh
Sum of electronic and thermal Enthalpies -438.363314 Eh
Sum of electronic and thermal Free Energies -438.392169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5063 1.1734 -0.0011 1.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0332 -19.4277 -22.4311 1.6164 0.0025 0.0005

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