GENERAL INFO

Title: 000088033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1555.03837583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4798 1.2885 0.0000 4.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0066 -122.5772 -121.2603 -16.6375 0.0030 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1555.03838220 Eh
Zero-point correction 0.181214 Eh
Thermal correction to Energy 0.195412 Eh
Thermal correction to Enthalpy 0.196356 Eh
Thermal correction to Gibbs Free Energy 0.138499 Eh
Sum of electronic and zero-point Energies -1554.857169 Eh
Sum of electronic and thermal Energies -1554.842971 Eh
Sum of electronic and thermal Enthalpies -1554.842026 Eh
Sum of electronic and thermal Free Energies -1554.899883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5332 -1.0876 0.0001 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5766 -121.6372 -121.2602 -17.2774 0.0003 0.0036

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