GENERAL INFO

Title: 000184132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 3 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: -1266.58672767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9724 4.6641 -2.2697 7.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5473 -99.1396 -128.5047 -24.5501 6.0596 4.7406

JOB |

Energies

Energy Value Units
SCF Done: -1266.58669002 Eh
Zero-point correction 0.200022 Eh
Thermal correction to Energy 0.218077 Eh
Thermal correction to Enthalpy 0.219021 Eh
Thermal correction to Gibbs Free Energy 0.152624 Eh
Sum of electronic and zero-point Energies -1266.386668 Eh
Sum of electronic and thermal Energies -1266.368613 Eh
Sum of electronic and thermal Enthalpies -1266.367669 Eh
Sum of electronic and thermal Free Energies -1266.434066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5737 5.2556 1.9705 7.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1635 -104.5326 -127.6376 24.9230 4.8037 -3.4710

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