GENERAL INFO

Title: 000127083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 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: -1781.01932533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 -0.9050 -0.1136 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7516 -146.1718 -156.3448 17.7782 2.2001 1.2754

JOB |

Energies

Energy Value Units
SCF Done: -1781.01930123 Eh
Zero-point correction 0.252639 Eh
Thermal correction to Energy 0.273859 Eh
Thermal correction to Enthalpy 0.274803 Eh
Thermal correction to Gibbs Free Energy 0.198579 Eh
Sum of electronic and zero-point Energies -1780.766662 Eh
Sum of electronic and thermal Energies -1780.745443 Eh
Sum of electronic and thermal Enthalpies -1780.744498 Eh
Sum of electronic and thermal Free Energies -1780.820722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 0.9093 0.0184 1.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1090 -146.2289 -156.5127 -17.6240 -0.1029 -0.0699

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