GENERAL INFO

Title: 000281613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O3S
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: -1251.74690628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4571 -4.6748 1.0700 5.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3126 -109.5860 -126.6081 -15.3672 8.6905 1.2196

JOB |

Energies

Energy Value Units
SCF Done: -1251.74684985 Eh
Zero-point correction 0.236210 Eh
Thermal correction to Energy 0.254449 Eh
Thermal correction to Enthalpy 0.255393 Eh
Thermal correction to Gibbs Free Energy 0.187293 Eh
Sum of electronic and zero-point Energies -1251.510640 Eh
Sum of electronic and thermal Energies -1251.492401 Eh
Sum of electronic and thermal Enthalpies -1251.491457 Eh
Sum of electronic and thermal Free Energies -1251.559557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5338 -5.5901 1.1634 5.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3960 -117.5288 -127.4273 -4.5047 3.0047 4.3955

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