GENERAL INFO

Title: 000003109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 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: -1440.84420808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1544 1.6378 -0.2304 1.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8294 -99.5622 -112.7009 -0.9980 9.9754 -1.3218

JOB |

Energies

Energy Value Units
SCF Done: -1440.84423654 Eh
Zero-point correction 0.163855 Eh
Thermal correction to Energy 0.178155 Eh
Thermal correction to Enthalpy 0.179099 Eh
Thermal correction to Gibbs Free Energy 0.120465 Eh
Sum of electronic and zero-point Energies -1440.680381 Eh
Sum of electronic and thermal Energies -1440.666081 Eh
Sum of electronic and thermal Enthalpies -1440.665137 Eh
Sum of electronic and thermal Free Energies -1440.723772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0558 -1.6557 -0.1265 1.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6567 -98.6462 -113.8660 0.0332 -7.1780 0.0956

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