GENERAL INFO

Title: 000241412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O4S
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: -1247.23459814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9480 -2.1370 -3.9681 5.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9412 -106.6627 -108.2757 -10.2594 5.5753 -1.6879

JOB |

Energies

Energy Value Units
SCF Done: -1247.23458687 Eh
Zero-point correction 0.162007 Eh
Thermal correction to Energy 0.178488 Eh
Thermal correction to Enthalpy 0.179433 Eh
Thermal correction to Gibbs Free Energy 0.115194 Eh
Sum of electronic and zero-point Energies -1247.072580 Eh
Sum of electronic and thermal Energies -1247.056099 Eh
Sum of electronic and thermal Enthalpies -1247.055154 Eh
Sum of electronic and thermal Free Energies -1247.119392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3842 -3.6236 2.1014 5.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4265 -109.0837 -106.8583 8.2143 11.2730 -0.8545

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