GENERAL INFO

Title: 000051155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1276.25256618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4989 1.5082 -2.0285 5.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4509 -126.1344 -121.1984 2.7597 -1.8287 4.1236

JOB |

Energies

Energy Value Units
SCF Done: -1276.25261439 Eh
Zero-point correction 0.299315 Eh
Thermal correction to Energy 0.320736 Eh
Thermal correction to Enthalpy 0.321681 Eh
Thermal correction to Gibbs Free Energy 0.248130 Eh
Sum of electronic and zero-point Energies -1275.953300 Eh
Sum of electronic and thermal Energies -1275.931878 Eh
Sum of electronic and thermal Enthalpies -1275.930934 Eh
Sum of electronic and thermal Free Energies -1276.004484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6368 -2.1049 0.8330 5.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7622 -127.8803 -119.0340 -2.9578 0.5642 0.2458

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