GENERAL INFO

Title: 000192610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -987.362711219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1625 2.6689 -0.5620 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9072 -84.4395 -89.1442 6.7194 2.3943 1.1497

JOB |

Energies

Energy Value Units
SCF Done: -987.362767821 Eh
Zero-point correction 0.212820 Eh
Thermal correction to Energy 0.226759 Eh
Thermal correction to Enthalpy 0.227703 Eh
Thermal correction to Gibbs Free Energy 0.171545 Eh
Sum of electronic and zero-point Energies -987.149947 Eh
Sum of electronic and thermal Energies -987.136009 Eh
Sum of electronic and thermal Enthalpies -987.135065 Eh
Sum of electronic and thermal Free Energies -987.191223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3945 2.6377 -0.5914 2.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7309 -83.1301 -89.2632 5.2509 2.4241 1.1956

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