GENERAL INFO

Title: 000255303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2OS2
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: -1557.28470388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1550 -0.7352 0.4056 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5304 -131.9702 -138.3224 8.4506 -8.0074 8.3648

JOB |

Energies

Energy Value Units
SCF Done: -1557.28473670 Eh
Zero-point correction 0.211852 Eh
Thermal correction to Energy 0.228695 Eh
Thermal correction to Enthalpy 0.229639 Eh
Thermal correction to Gibbs Free Energy 0.164666 Eh
Sum of electronic and zero-point Energies -1557.072884 Eh
Sum of electronic and thermal Energies -1557.056042 Eh
Sum of electronic and thermal Enthalpies -1557.055097 Eh
Sum of electronic and thermal Free Energies -1557.120071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1215 0.9190 0.0741 2.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1635 -141.7384 -127.9838 -13.2976 2.0106 5.2872

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