GENERAL INFO

Title: 000086075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -992.456679334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2146 -3.4298 -1.3588 4.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5503 -99.6493 -86.5386 -17.0224 6.9801 -7.0333

JOB |

Energies

Energy Value Units
SCF Done: -992.456736938 Eh
Zero-point correction 0.235283 Eh
Thermal correction to Energy 0.250764 Eh
Thermal correction to Enthalpy 0.251709 Eh
Thermal correction to Gibbs Free Energy 0.191093 Eh
Sum of electronic and zero-point Energies -992.221454 Eh
Sum of electronic and thermal Energies -992.205973 Eh
Sum of electronic and thermal Enthalpies -992.205028 Eh
Sum of electronic and thermal Free Energies -992.265644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9862 -3.7698 0.5992 4.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7265 -102.0555 -84.2142 -10.7321 14.6946 3.1948

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