GENERAL INFO

Title: 000178962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1253.04212273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2371 2.0918 0.3079 2.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6275 -126.4088 -110.4752 -3.4730 5.7288 -4.8937

JOB |

Energies

Energy Value Units
SCF Done: -1253.04206569 Eh
Zero-point correction 0.258122 Eh
Thermal correction to Energy 0.277817 Eh
Thermal correction to Enthalpy 0.278761 Eh
Thermal correction to Gibbs Free Energy 0.208900 Eh
Sum of electronic and zero-point Energies -1252.783944 Eh
Sum of electronic and thermal Energies -1252.764248 Eh
Sum of electronic and thermal Enthalpies -1252.763304 Eh
Sum of electronic and thermal Free Energies -1252.833165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4647 -2.0022 -0.5483 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1767 -125.9731 -112.3355 3.4845 -6.1103 -6.1202

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