GENERAL INFO

Title: 000088225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 6 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: -1529.90127475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 0.8615 0.0412 0.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7191 -174.4883 -133.8113 -0.1299 6.7211 -1.5703

JOB |

Energies

Energy Value Units
SCF Done: -1529.90126495 Eh
Zero-point correction 0.218207 Eh
Thermal correction to Energy 0.239688 Eh
Thermal correction to Enthalpy 0.240632 Eh
Thermal correction to Gibbs Free Energy 0.163497 Eh
Sum of electronic and zero-point Energies -1529.683058 Eh
Sum of electronic and thermal Energies -1529.661577 Eh
Sum of electronic and thermal Enthalpies -1529.660633 Eh
Sum of electronic and thermal Free Energies -1529.737768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 0.8624 0.0089 0.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3923 -174.7585 -134.0781 -0.0054 8.0652 -0.0030

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