GENERAL INFO

Title: 000256162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O5S
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: -1380.08685201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8495 -9.5981 2.9457 11.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3861 -140.5853 -122.5657 -16.3104 6.4408 1.0688

JOB |

Energies

Energy Value Units
SCF Done: -1380.08677542 Eh
Zero-point correction 0.229979 Eh
Thermal correction to Energy 0.248798 Eh
Thermal correction to Enthalpy 0.249742 Eh
Thermal correction to Gibbs Free Energy 0.182019 Eh
Sum of electronic and zero-point Energies -1379.856796 Eh
Sum of electronic and thermal Energies -1379.837978 Eh
Sum of electronic and thermal Enthalpies -1379.837034 Eh
Sum of electronic and thermal Free Energies -1379.904756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3620 10.1091 1.7576 11.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7639 -139.1284 -122.5085 -14.3449 -3.9994 1.5088

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