GENERAL INFO

Title: 000200479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 S 2
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: -1369.15199295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -4.6452 -0.0085 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7798 -114.5100 -109.2628 0.0768 -13.8111 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -1369.15199141 Eh
Zero-point correction 0.212319 Eh
Thermal correction to Energy 0.227763 Eh
Thermal correction to Enthalpy 0.228707 Eh
Thermal correction to Gibbs Free Energy 0.164629 Eh
Sum of electronic and zero-point Energies -1368.939672 Eh
Sum of electronic and thermal Energies -1368.924229 Eh
Sum of electronic and thermal Enthalpies -1368.923284 Eh
Sum of electronic and thermal Free Energies -1368.987363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -4.6451 0.0176 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8786 -113.0181 -109.1640 -0.0556 -13.9300 0.0146

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