GENERAL INFO

Title: 000234760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O4S2
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: -1646.37705728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5802 8.0950 -0.0542 9.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1698 -114.3680 -123.1200 18.4086 12.1536 -7.9728

JOB |

Energies

Energy Value Units
SCF Done: -1646.37706665 Eh
Zero-point correction 0.185374 Eh
Thermal correction to Energy 0.204312 Eh
Thermal correction to Enthalpy 0.205256 Eh
Thermal correction to Gibbs Free Energy 0.135522 Eh
Sum of electronic and zero-point Energies -1646.191692 Eh
Sum of electronic and thermal Energies -1646.172754 Eh
Sum of electronic and thermal Enthalpies -1646.171810 Eh
Sum of electronic and thermal Free Energies -1646.241545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3669 6.4475 -2.0997 9.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0773 -114.6473 -129.2427 -15.4106 15.0465 8.3467

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