GENERAL INFO

Title: 000136499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69561
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: -607.843044200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2653 -1.1445 0.1260 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2117 -39.5431 -44.8941 -3.0789 0.3065 -0.5184

JOB |

Energies

Energy Value Units
SCF Done: -607.843021455 Eh
Zero-point correction 0.080616 Eh
Thermal correction to Energy 0.086450 Eh
Thermal correction to Enthalpy 0.087395 Eh
Thermal correction to Gibbs Free Energy 0.050812 Eh
Sum of electronic and zero-point Energies -607.762406 Eh
Sum of electronic and thermal Energies -607.756571 Eh
Sum of electronic and thermal Enthalpies -607.755627 Eh
Sum of electronic and thermal Free Energies -607.792210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0273 -1.6798 0.0021 3.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6708 -41.0184 -44.9441 -3.6510 -0.0020 0.0010

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