GENERAL INFO

Title: 000012747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10582
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: -607.845238660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2724 -2.8237 -0.0014 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5661 -43.8312 -44.9405 -0.7250 0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -607.845214438 Eh
Zero-point correction 0.080438 Eh
Thermal correction to Energy 0.085518 Eh
Thermal correction to Enthalpy 0.086462 Eh
Thermal correction to Gibbs Free Energy 0.051592 Eh
Sum of electronic and zero-point Energies -607.764776 Eh
Sum of electronic and thermal Energies -607.759696 Eh
Sum of electronic and thermal Enthalpies -607.758752 Eh
Sum of electronic and thermal Free Energies -607.793622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7108 2.7464 0.0007 2.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6309 -42.8745 -44.9404 1.0893 -0.0008 -0.0002

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