GENERAL INFO

Title: 000190733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1213.79827956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3170 -4.5763 -0.8789 5.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0762 -102.2058 -114.1321 4.5702 3.8431 3.1583

JOB |

Energies

Energy Value Units
SCF Done: -1213.79828671 Eh
Zero-point correction 0.232176 Eh
Thermal correction to Energy 0.250464 Eh
Thermal correction to Enthalpy 0.251409 Eh
Thermal correction to Gibbs Free Energy 0.184646 Eh
Sum of electronic and zero-point Energies -1213.566111 Eh
Sum of electronic and thermal Energies -1213.547822 Eh
Sum of electronic and thermal Enthalpies -1213.546878 Eh
Sum of electronic and thermal Free Energies -1213.613640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6276 4.3712 0.6694 5.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1879 -102.1565 -114.5307 -5.5709 -3.5303 2.2791

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