GENERAL INFO

Title: 000101304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -1200.05486791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4490 3.1733 -6.1989 8.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4364 -116.5759 -123.7716 16.9944 12.7950 -3.2258

JOB |

Energies

Energy Value Units
SCF Done: -1200.05485668 Eh
Zero-point correction 0.285510 Eh
Thermal correction to Energy 0.305149 Eh
Thermal correction to Enthalpy 0.306093 Eh
Thermal correction to Gibbs Free Energy 0.236499 Eh
Sum of electronic and zero-point Energies -1199.769347 Eh
Sum of electronic and thermal Energies -1199.749707 Eh
Sum of electronic and thermal Enthalpies -1199.748763 Eh
Sum of electronic and thermal Free Energies -1199.818357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1499 -3.7970 6.1035 8.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5281 -114.2658 -124.3675 -17.7149 -12.0401 -2.3272

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