GENERAL INFO

Title: 000097432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 O 10 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: -1827.91013064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0024 0.4405 0.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3417 -173.4700 -172.3638 5.4557 0.0173 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1827.91013139 Eh
Zero-point correction 0.188625 Eh
Thermal correction to Energy 0.212546 Eh
Thermal correction to Enthalpy 0.213490 Eh
Thermal correction to Gibbs Free Energy 0.132521 Eh
Sum of electronic and zero-point Energies -1827.721506 Eh
Sum of electronic and thermal Energies -1827.697585 Eh
Sum of electronic and thermal Enthalpies -1827.696641 Eh
Sum of electronic and thermal Free Energies -1827.777611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0021 0.4405 0.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3699 -173.4417 -172.3820 5.3988 0.0057 0.0069

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