GENERAL INFO

Title: 000093614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65044
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: -1253.00169948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4983 -0.5804 -0.1450 5.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0358 -123.2920 -114.6716 -20.0539 0.5927 -1.1173

JOB |

Energies

Energy Value Units
SCF Done: -1253.00172044 Eh
Zero-point correction 0.263498 Eh
Thermal correction to Energy 0.280576 Eh
Thermal correction to Enthalpy 0.281520 Eh
Thermal correction to Gibbs Free Energy 0.217591 Eh
Sum of electronic and zero-point Energies -1252.738222 Eh
Sum of electronic and thermal Energies -1252.721145 Eh
Sum of electronic and thermal Enthalpies -1252.720200 Eh
Sum of electronic and thermal Free Energies -1252.784130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4644 -0.8107 -0.2625 5.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5576 -121.6754 -115.3344 17.8803 -4.2943 3.0731

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