GENERAL INFO

Title: 000150387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 4 O 4 S 1
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: -1378.56777214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1545 -2.1822 -0.0191 10.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0923 -143.8035 -121.0710 4.5153 0.0296 -0.0380

JOB |

Energies

Energy Value Units
SCF Done: -1378.56776629 Eh
Zero-point correction 0.190989 Eh
Thermal correction to Energy 0.208130 Eh
Thermal correction to Enthalpy 0.209074 Eh
Thermal correction to Gibbs Free Energy 0.144564 Eh
Sum of electronic and zero-point Energies -1378.376777 Eh
Sum of electronic and thermal Energies -1378.359636 Eh
Sum of electronic and thermal Enthalpies -1378.358692 Eh
Sum of electronic and thermal Free Energies -1378.423202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2010 -1.9534 -0.0096 10.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6073 -144.2391 -121.0709 3.0317 0.0121 0.0592

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