GENERAL INFO

Title: 000062145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -701.179378564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 0.6987 0.7630 1.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4240 -55.7848 -54.3749 -9.3408 -3.3398 -0.2777

JOB |

Energies

Energy Value Units
SCF Done: -701.179375680 Eh
Zero-point correction 0.101110 Eh
Thermal correction to Energy 0.108655 Eh
Thermal correction to Enthalpy 0.109600 Eh
Thermal correction to Gibbs Free Energy 0.068019 Eh
Sum of electronic and zero-point Energies -701.078265 Eh
Sum of electronic and thermal Energies -701.070720 Eh
Sum of electronic and thermal Enthalpies -701.069776 Eh
Sum of electronic and thermal Free Energies -701.111357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 0.7237 0.6918 1.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7170 -56.2153 -53.7657 -9.0412 -2.6830 0.4559

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