GENERAL INFO

Title: 000077999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1483.84351402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5974 0.9511 2.8396 3.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3405 -162.7188 -146.9394 7.7509 -10.5364 -0.9500

JOB |

Energies

Energy Value Units
SCF Done: -1483.84351508 Eh
Zero-point correction 0.342002 Eh
Thermal correction to Energy 0.365400 Eh
Thermal correction to Enthalpy 0.366344 Eh
Thermal correction to Gibbs Free Energy 0.283974 Eh
Sum of electronic and zero-point Energies -1483.501513 Eh
Sum of electronic and thermal Energies -1483.478115 Eh
Sum of electronic and thermal Enthalpies -1483.477171 Eh
Sum of electronic and thermal Free Energies -1483.559541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5388 1.8958 2.3579 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8502 -160.6773 -147.8808 2.4682 -11.9301 4.2573

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