GENERAL INFO

Title: 000190728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 2 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: -1099.46239579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8858 -3.3680 0.4520 5.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0306 -84.3708 -104.4429 15.6813 -1.2214 -1.3786

JOB |

Energies

Energy Value Units
SCF Done: -1099.46240396 Eh
Zero-point correction 0.201848 Eh
Thermal correction to Energy 0.217593 Eh
Thermal correction to Enthalpy 0.218537 Eh
Thermal correction to Gibbs Free Energy 0.157845 Eh
Sum of electronic and zero-point Energies -1099.260556 Eh
Sum of electronic and thermal Energies -1099.244811 Eh
Sum of electronic and thermal Enthalpies -1099.243867 Eh
Sum of electronic and thermal Free Energies -1099.304559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0025 -3.2233 -0.0028 5.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4500 -85.2880 -104.5091 -15.8485 -0.0162 0.0051

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