GENERAL INFO

Title: 000018055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 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: -803.180135701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9945 -1.5366 -0.1450 2.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4184 -72.2301 -71.0338 -1.3010 1.2777 -0.9235

JOB |

Energies

Energy Value Units
SCF Done: -803.180193309 Eh
Zero-point correction 0.213052 Eh
Thermal correction to Energy 0.226377 Eh
Thermal correction to Enthalpy 0.227321 Eh
Thermal correction to Gibbs Free Energy 0.172068 Eh
Sum of electronic and zero-point Energies -802.967141 Eh
Sum of electronic and thermal Energies -802.953816 Eh
Sum of electronic and thermal Enthalpies -802.952872 Eh
Sum of electronic and thermal Free Energies -803.008126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9866 1.5521 -0.0478 2.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5532 -72.8843 -70.9502 -1.2299 -1.0399 0.9287

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