/HSO4_- HSO4_-_Scan1

GENERAL INFO

Title:	/HSO4_- HSO4_-_Scan1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322452
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	HO4S
Calculation type:	Geometry optimization Minimum
Method(s):	RHF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-1 1

JOB |

Energies

Energy	Value	Units
SCF Done:	-688.655702819	Eh

Energy	Value	Units

JOB |

Energies

Energy	Value	Units
SCF Done:	-693.736171970	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.0895	0.7161	-0.1680	3.1758

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-37.1091	-44.8896	-46.0655	-3.4407	0.7712	-0.2825

JOB |

Energies

Energy	Value	Units
SCF Done:	-697.526872857	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.9823	-0.3907	-0.0069	3.0078

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-35.3654	-44.0205	-44.1731	0.6564	0.0304	0.0004

JOB |

Energies

Energy	Value	Units
SCF Done:	-697.546044926	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.0874	-0.3277	0.0166	3.1048

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-36.4521	-45.4786	-45.6367	-0.5544	0.0985	-0.0314

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