GENERAL INFO

Title: 000192050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 1 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: -1025.45752018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1285 5.0394 0.7110 5.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4409 -100.3407 -92.8922 10.9001 8.1116 -4.2762

JOB |

Energies

Energy Value Units
SCF Done: -1025.45751442 Eh
Zero-point correction 0.217263 Eh
Thermal correction to Energy 0.233166 Eh
Thermal correction to Enthalpy 0.234110 Eh
Thermal correction to Gibbs Free Energy 0.170501 Eh
Sum of electronic and zero-point Energies -1025.240251 Eh
Sum of electronic and thermal Energies -1025.224349 Eh
Sum of electronic and thermal Enthalpies -1025.223405 Eh
Sum of electronic and thermal Free Energies -1025.287014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1760 -4.6371 2.0474 5.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0337 -97.8989 -95.9913 5.0945 -9.4492 5.8855

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