GENERAL INFO

Title: 000126624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -1127.21512002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0429 -3.4856 -1.2661 3.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0549 -118.0391 -113.6951 -1.9446 -6.4839 -3.3510

JOB |

Energies

Energy Value Units
SCF Done: -1127.21516581 Eh
Zero-point correction 0.315978 Eh
Thermal correction to Energy 0.334699 Eh
Thermal correction to Enthalpy 0.335644 Eh
Thermal correction to Gibbs Free Energy 0.265018 Eh
Sum of electronic and zero-point Energies -1126.899187 Eh
Sum of electronic and thermal Energies -1126.880466 Eh
Sum of electronic and thermal Enthalpies -1126.879522 Eh
Sum of electronic and thermal Free Energies -1126.950148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9778 3.0185 -1.3485 3.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6233 -117.7310 -113.6878 -0.6408 5.1457 5.1408

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