GENERAL INFO

Title: 000137980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -607.853465315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1524 0.6385 0.0004 2.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3574 -42.5564 -44.9835 -5.2285 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -607.853438235 Eh
Zero-point correction 0.080879 Eh
Thermal correction to Energy 0.086646 Eh
Thermal correction to Enthalpy 0.087591 Eh
Thermal correction to Gibbs Free Energy 0.051294 Eh
Sum of electronic and zero-point Energies -607.772559 Eh
Sum of electronic and thermal Energies -607.766792 Eh
Sum of electronic and thermal Enthalpies -607.765848 Eh
Sum of electronic and thermal Free Energies -607.802144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0470 -0.9224 0.0004 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1245 -44.3912 -44.9831 -5.1867 0.0000 0.0004

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