GENERAL INFO

Title: 000152620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1084.65463320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2037 2.4720 -0.3636 4.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2864 -103.2237 -103.4301 1.7323 -1.1540 6.0652

JOB |

Energies

Energy Value Units
SCF Done: -1084.65458962 Eh
Zero-point correction 0.233222 Eh
Thermal correction to Energy 0.250068 Eh
Thermal correction to Enthalpy 0.251012 Eh
Thermal correction to Gibbs Free Energy 0.185574 Eh
Sum of electronic and zero-point Energies -1084.421368 Eh
Sum of electronic and thermal Energies -1084.404522 Eh
Sum of electronic and thermal Enthalpies -1084.403577 Eh
Sum of electronic and thermal Free Energies -1084.469016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5809 1.7047 -0.1602 4.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9555 -103.7988 -101.9117 3.1747 -1.9799 5.8563

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